Thermal decomposition of energetic materials. 9. Polymorphism, crystal structures, and thermal decomposition of polynitroazabicyclo(3. 3. 1)nonanes
Five thermally interconvertible polymorphs of 1,3,5,7-tetranitro-3,7-diazabicyclo(3.3.1)nonane (TNDBN) were discovered between 163 and 490 K by using variable-temperature FTIR spectroscopy and differential thermal analysis. Some probable structural differences between several of the polymorphs can be ascertained from the IR spectra. The structure of one of the polymorphs was determined by single crystal x-ray diffraction: orthorhombic, Pbca, a = 14.639 (3) A, b = 15.485 (2) A, c = 21.576 (5) A, Z = 16, R/sub F/ = 0.047, R/sub wF/ = 0.049. The asymmetric unit consists of two independent molecules; in one the nitroamine groups are exo/exo, in the other exo/endo. In the exo/exo molecule one of the C-bound NO/sub 2/ groups is rotationally disordered. Polymorphism, not previously known, was discovered in 3,7-dinitro-1,3,5,7-tetrazabicyclo(3.3.1)nonane (DPT). The slow thermal decomposition of solid TNDBN and DPT was analyzed by IR spectroscopy. Concentration-time and concentration-pressure profiles for the gas products formed by high heating rate thermal decomposition were also constructed. The distribution of products from TNDBN differs significantly from DPT but is understandable in terms of the compositional differences. The importance of the unit A is discussed.
- Research Organization:
- Univ. of Delaware, Newark
- OSTI ID:
- 5625795
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 90:11
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CYCLOALKANES
CRYSTAL STRUCTURE
POLYMERIZATION
PYROLYSIS
ORGANIC NITROGEN COMPOUNDS
ABSORPTION SPECTROSCOPY
BOND ANGLE
BOND LENGTHS
EXPERIMENTAL DATA
INFRARED RADIATION
LATTICE PARAMETERS
ORTHORHOMBIC LATTICES
SPACE GROUPS
TEMPERATURE DEPENDENCE
X-RAY DIFFRACTION
ALKANES
CHEMICAL REACTIONS
COHERENT SCATTERING
CRYSTAL LATTICES
DATA
DECOMPOSITION
DIFFRACTION
DIMENSIONS
ELECTROMAGNETIC RADIATION
HYDROCARBONS
INFORMATION
LENGTH
NUMERICAL DATA
ORGANIC COMPOUNDS
RADIATIONS
SCATTERING
SPECTROSCOPY
THERMOCHEMICAL PROCESSES
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